DENSITY FUNCTIONAL THEORY: ESTIMATION OF NUCLEAR QUADRUPOLE MOMENTS OF SOME NUCLEI
The Becke's hybrid method with the different correlation functionate has been used for the calculation of nuclear quadrupole coupling constants (NQCC) for the large number of molecules containing 9 various quadrupole nuclei. Electric field gradients were calculated at various ievels of DFT approach: B3LYP/ 6-31+G(df,pd), B3LYP/cc-pVTZ, BHandHLYP/aug-cc-pVTZ, B3LYP/3-21G(d). The nuclear quadrupole moments of oxygen, fluorine, chlorine, nitrogen, boron, aluminum, arsenic, niobium and antimony isotopes v/ere calibrated
Issue: 4, 2003
Series of issue: Science
Rubric: Chemistry
Pages: 36 — 39
Downloads: 937